The ABINIT Users Mailing List ( CLOSED )

[Denis Dolgos <dolgos@iis.ee.ethz.ch>]

Dear all,

I would like to calculate the full band electronic structure of e.g. 
GaAs in the irreducible wedge of the Brillouin zone. If I remember 
correctly, only lines through the Brillouin zone were computed using 
kptbounds and ndivk in the tutorial. To get the eigenenergies in the 
irreducible wedge via kptbounds is quite tedious.

Is it possible to define the k points one by one for the eigenenergies 
output?

Thanks in advance for any advice.


Greeting from Zurich
Denis